GENERAL INFO

Title: 000222271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16N2O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -611.762148741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4060 3.5948 -5.8732 6.8980

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0278 -78.5934 -81.8751 9.7611 -17.9379 -0.8876

JOB |

Energies

Energy Value Units
SCF Done: -611.762064331 Eh
Zero-point correction 0.247180 Eh
Thermal correction to Energy 0.260752 Eh
Thermal correction to Enthalpy 0.261696 Eh
Thermal correction to Gibbs Free Energy 0.204605 Eh
Sum of electronic and zero-point Energies -611.514885 Eh
Sum of electronic and thermal Energies -611.501313 Eh
Sum of electronic and thermal Enthalpies -611.500368 Eh
Sum of electronic and thermal Free Energies -611.557459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4170 -0.6528 -6.8546 6.8982

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1150 -79.9885 -80.9172 1.0615 20.7181 1.5787

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